1-ethyl-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 362277
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1c3n(nc1)CCCC3)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cnn2c1CCCC2)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-2-21-14-6-8-20(10-12(14)15(19-21)17(24)25)16(23)11-9-18-22-7-4-3-5-13(11)22/h9H,2-8,10H2,1H3,(H,24,25)
• InChIKey: BXTZWELZWFDOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1409802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6652647
• LogD (pH = 7.4): -2.780729
• Log P: 0.538205
• 摩尔折射率: 114.8226 cm^3
• 极化性: 33.69286 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.77
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3